ethyl 1-butyl-2-oxocyclopentane-1-carboxylate

C12H20O3 — CID 10512732

IUPACethyl 1-butyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H20O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3-9H2,1-2H3
InChIKeyXLFFXKLZARZSBR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds5

About ethyl 1-butyl-2-oxocyclopentane-1-carboxylate

ethyl 1-butyl-2-oxocyclopentane-1-carboxylate (PubChem CID 10512732) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 1-butyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-oxocyclopentane-1-carboxylate
PubChem CID10512732
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 1-butyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H20O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3-9H2,1-2H3
InChIKeyXLFFXKLZARZSBR-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-butyl-2-oxocyclopentane-1-carboxylate (CID 10512732) is ethyl 1-butyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-oxocyclopentane-1-carboxylate is CCCCC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-butyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is XLFFXKLZARZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3-9H2,1-2H3.
What are the key properties of ethyl 1-butyl-2-oxocyclopentane-1-carboxylate?
ethyl 1-butyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).